(2S,3S)-5-[2-(Dimethylamino)Ethyl]-2-(4-Methoxyphenyl)-4-Oxo-2,3,4,5-Tetrahydro-1,5-Benzothiazepin-3-Yl 4-Azidobutanoate

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Properties Simple | Detailed

Formula C24H30N5O4S
IUPAC Name [(2s,3s)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-azidobutanoate
Molecular Mass 484.591 g·mol−1
Heat of Formation -198.1 ± 16.7 kJ·mol−1
Dipole Moment 2.08 ± 1.08 D
Volume 578.55 Å 3
Surface Area 482.23 Å 2
HOMO Energy -8.81 ± 0.55 eV
LUMO Energy -0.73 ± eV
Point Group Symmetry C1
Synonyms
  • (2s-cis)-5-(2-(dimethylamino)ethyl)-2,3,4,5-tetrahydro-2-(4-methoxyphenyl)-4-oxo-1,5-benzothiazepin-3-yl 4-azidobutenoate
  • 3-(4-azidobutyryloxy)diltiazem
  • 4-azidobutanoic acid [(2s,3s)-5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ester
  • 4-azidobutyric acid [(2s,3s)-5-(2-dimethylaminoethyl)-4-keto-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] ester
  • [(2s,3s)-5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-azidobutanoate
  • azidobutyryldiltiazem
  • butenoic acid, 4-azido-, 5-(2-(dimethylamino)ethyl)-2,3,4,5-tetrahydro-2-(4-methoxyphenyl)-4-oxo-1,5-benzothiazepin-3-yl ester, (2s-cis)-
CAS Number(s)
  • 124305-98-2
InChIKey FGDSGZGAXYHSMY-PKTZIBPZSA-N
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